8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one

C20H12N2O12S — CID 11699038

IUPAC8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one
SMILESCOc1cc([N+](=O)[O-])cc2cc(S(=O)(=O)c3cc4cc([N+](=O)[O-])cc(OC)c4oc3=O)c(=O)oc12
InChIInChI=1S/C20H12N2O12S/c1-31-13-7-11(21(25)26)3-9-5-15(19(23)33-17(9)13)35(29,30)16-6-10-4-12(22(27)28)8-14(32-2)18(10)34-20(16)24/h3-8H,1-2H3
InChIKeyPERUBUAQIHZYRE-UHFFFAOYSA-N
MW504.39 g/mol
LogP2.57
Rot. Bonds6

About 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one

8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one (PubChem CID 11699038) has the molecular formula C20H12N2O12S and a molecular weight of 504.39 g/mol. Its IUPAC name is 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one
PubChem CID11699038
Molecular FormulaC20H12N2O12S
Molecular Weight504.39 g/mol
Exact Mass504.01
IUPAC Name8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one
SMILESCOc1cc([N+](=O)[O-])cc2cc(S(=O)(=O)c3cc4cc([N+](=O)[O-])cc(OC)c4oc3=O)c(=O)oc12
InChIInChI=1S/C20H12N2O12S/c1-31-13-7-11(21(25)26)3-9-5-15(19(23)33-17(9)13)35(29,30)16-6-10-4-12(22(27)28)8-14(32-2)18(10)34-20(16)24/h3-8H,1-2H3
InChIKeyPERUBUAQIHZYRE-UHFFFAOYSA-N
XLogP2.57
TPSA199.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate
CID 166609293
8-methoxy-6-nitro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 2146237
5-bromo-7-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 134151377
N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide
CID 4917975
3-(benzenesulfonyl)-6-nitrochromen-2-one
CID 2134713
3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
CID 2135787
7-methoxy-5-nitro-1,3-benzoxazole
CID 166065729
5-bromo-7-methoxy-2-nitro-1-benzofuran
CID 71444459
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
7-methoxy-5-nitro-1H-indole
CID 10797804
2-(ethyliminomethyl)-3-methoxy-5-nitrophenol
CID 136832689

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one?
The IUPAC name of 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one (CID 11699038) is 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one.
What is the SMILES notation for 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one?
The canonical SMILES for 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one is COc1cc([N+](=O)[O-])cc2cc(S(=O)(=O)c3cc4cc([N+](=O)[O-])cc(OC)c4oc3=O)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one?
The InChIKey is PERUBUAQIHZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O12S/c1-31-13-7-11(21(25)26)3-9-5-15(19(23)33-17(9)13)35(29,30)16-6-10-4-12(22(27)28)8-14(32-2)18(10)34-20(16)24/h3-8H,1-2H3.
What are the key properties of 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one?
8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one has a molecular weight of 504.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one is sourced from PubChem (CID 11699038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).